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FeaturesRaccoon automates some of the most common operations performed when preparing a virtual screening: automatic processing of ligand libraries (PDB, MOL2, PDBQT) split multi-structure files (MOL2) generate PDBQT input files multiple receptor conformations flexible residues filter ligands generate configuration files for both AutoGrid and AutoDock. generate scripts for running the virtual screening. Virtual screenings can be generated for workstations and PBS Linux clusters. Downloads Raccoon v1.0 for Linux/Mac (58 Kbytes) Raccoon v1.0 for Windows (58 Kbytes) Raccoon v1.0 User Manual (436 Kbytes) InstallationRaccoon requres the following software: MGLTools v.1.5.4 or newer installed on your system. although not essential, installing AutoDock is strongly recommended for full access to all the features. Linux/Mac Extract all the content of the file raccoon.tar.gz in a directory (i.e. your Desktop) Open a terminal, cd to the directory where the file “raccoon.py” has been extracted and type: pythonsh raccoon.py If the “pythonsh” command is not recognized by the terminal, specify the full path corresponding to your MGLTools installation, for example: Linux /usr/local/mgltools_i86Linux2_1.5.4/bin/pythonsh raccoon.py Mac /Library/MGLTools/1.5.4/bin/pythonsh raccoon.py (Optional) Add an alias to your .bashrc or .cshrc for running Raccoon: Bash alias raccoon='/usr/local/mgltools_i86Linux2_1.5.4/bin/pythonsh /full/path/to/raccoon.py' C-shell alias raccoon '/usr/local/mgltools_i86Linux2_1.5.4/bin/pythonsh /full/path/to/raccoon.py' Windows Extract all the files contained in the file raccoon_win.zip in the MGL Tools installation directory (default: “C:\Program Files\MGLTools 1.5.4”) Edit the file raccoon.bat, if necessary, to match your installation path: set MGLPYTHONPATH=C:\Program Files\MGLTools 1.5.4" C:\Python25\python.exe" "%MGLPYTHONPATH%\raccoon.py" (Optional) Create a link to raccoon.bat on your desktop by dragging the icon of the file to the Desktop while pressing the Alt-key. Help and supportAs for all the MGL software, community and developers support for Raccoon is available through the Internet. Any suggestions for improvements or bug reports are welcome. Mailing list Subscribe to the AutoDock mailing list as described here: http://autodock.scripps.edu/mailing_list The best way to report a problem is to write a message with the prefix "Raccoon: " in the subject and a short description of the issue. Any error messages and further details should be reported in the body of the email. Forum Register to the MGL Forum: http://mgl.scripps.edu/forum/ Search for threads related to the issue encountered, and if open a new thread if necessary. |
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2楼2010-04-14 17:03:28